4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C18H19NO3 — CID 68545109

IUPAC4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCc1cccc(N2C(=O)C3C4CCC(C(=O)C4)C3C2=O)c1
InChIInChI=1S/C18H19NO3/c1-2-10-4-3-5-12(8-10)19-17(21)15-11-6-7-13(14(20)9-11)16(15)18(19)22/h3-5,8,11,13,15-16H,2,6-7,9H2,1H3
InChIKeyHKDZTMSXEVXFEX-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.35
Rot. Bonds2

About 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68545109) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68545109
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCc1cccc(N2C(=O)C3C4CCC(C(=O)C4)C3C2=O)c1
InChIInChI=1S/C18H19NO3/c1-2-10-4-3-5-12(8-10)19-17(21)15-11-6-7-13(14(20)9-11)16(15)18(19)22/h3-5,8,11,13,15-16H,2,6-7,9H2,1H3
InChIKeyHKDZTMSXEVXFEX-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68545109) is 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CCc1cccc(N2C(=O)C3C4CCC(C(=O)C4)C3C2=O)c1.
What is the InChIKey of 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HKDZTMSXEVXFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-10-4-3-5-12(8-10)19-17(21)15-11-6-7-13(14(20)9-11)16(15)18(19)22/h3-5,8,11,13,15-16H,2,6-7,9H2,1H3.
What are the key properties of 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 297.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).